2-Dechloroethylifosfamide

Base Information

• Chemical Name: 2-Dechloroethylifosfamide
• CAS No.: 53459-55-5
• Molecular Formula: C₅H₁₂ClN₂O₂P
• Molecular Weight: 198.589
• Hs Code.: 2934999090
• European Community (EC) Number: 833-460-3
• UNII: IIB78D4DQA
• DSSTox Substance ID: DTXSID90909417
• Nikkaji Number: J426.679J,J839.843G,J839.844E,J3.148.445F,J3.148.446D
• Wikidata: Q27149606
• ChEMBL ID: CHEMBL87851
• Mol file: 53459-55-5.mol

Synonyms:2-amino-3-(2-chloroethyl)tetrahydro-2H-1,3,2-oxazophosphorine-2-o-xide;2-DCE-IFF;2-DClIF;2-dechloroethylifosfamide;dechloroethylifosfamide;dechloroethylifosfamide, (+-)-isomer;dechloroethylifosfamide, (R)-isomer;dechloroethylifosfamide, (S)-isomer

Chemical Property of 2-Dechloroethylifosfamide

Chemical Property:

• Vapor Pressure: 0.00183mmHg at 25°C
• Boiling Point: 292.4°Cat760mmHg
• Flash Point: 130.7°C
• PSA: 65.37000
• Density: 1.34g/cm³
• LogP: 1.65250
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 198.0324923
• Heavy Atom Count: 11
• Complexity: 178

Purity/Quality:

99% ^*data from raw suppliers

DECHLOROETHYLIFOSFAMIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(P(=O)(OC1)N)CCCl
• Uses: N-Dechloroethylifosfamide is a flame-retardant.

Technology Process of 2-Dechloroethylifosfamide

There total 4 articles about 2-Dechloroethylifosfamide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

[3-(2-chloro-ethyl)-2-oxo-2λ5-[1,3,2]oxazaphosphinan-2-yl]-(4-methoxy-benzyl)-amine → Dechloroethylifosfamide (53459-55-5,105308-45-0)

Guidance literature:

With hydrogen; palladium on activated charcoal;

Reference yield:

2-chloro-1-[2-(4-methoxy-benzylamino)-2-oxo-2λ5-[1,3,2]oxazaphosphinan-3-yl]-ethanone (1027190-81-3) → Dechloroethylifosfamide (53459-55-5,105308-45-0)

Guidance literature:

Multi-step reaction with 2 steps

1: NaBH₄; BF₃*OEt₂

2: H₂ / Pd/C

With sodium tetrahydroborate; boron trifluoride diethyl etherate; hydrogen; palladium on activated charcoal;

Reference yield:

(3-benzyloxy-propyl)-(2-chloro-ethyl)-amine; hydrochloride (66046-58-0) → Dechloroethylifosfamide (53459-55-5,105308-45-0)

Guidance literature:

Multistep reaction; (i) H₂, Pd-C, MeOH, (ii) POCl₃, Et₃N, CH₂Cl₂, (iii) NH₃, Et₂O;

DOI:10.1248/cpb.25.2900

upstream raw materials:

(3-benzyloxy-propyl)-(2-chloro-ethyl)-amine; hydrochloride

2-chloro-1-[2-(4-methoxy-benzylamino)-2-oxo-2λ⁵-[1,3,2]oxazaphosphinan-3-yl]-ethanone

Downstream raw materials:

phosphoramidic acid mono-[3-(2-chloro-ethylamino)-propyl] ester

2-hydroxy-2-oxo-3-(2-chloroethyl)-1,3,2-oxazaphosphorine

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